2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide

C31H34N6O — CID 23648232

IUPAC2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIInChI=1S/C31H34N6O/c1-2-22-12-14-24(15-13-22)21-37-29(17-16-23-8-4-3-5-9-23)35-36-31(37)28(34-30(38)19-32)18-25-20-33-27-11-7-6-10-26(25)27/h3-15,20,28,33H,2,16-19,21,32H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyFLMXGJYIFYQORQ-MUUNZHRXSA-N
MW506.65 g/mol
LogP4.51
Rot. Bonds11

About 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide

2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 23648232) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID23648232
Molecular FormulaC31H34N6O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1
InChIInChI=1S/C31H34N6O/c1-2-22-12-14-24(15-13-22)21-37-29(17-16-23-8-4-3-5-9-23)35-36-31(37)28(34-30(38)19-32)18-25-20-33-27-11-7-6-10-26(25)27/h3-15,20,28,33H,2,16-19,21,32H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyFLMXGJYIFYQORQ-MUUNZHRXSA-N
XLogP4.51
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide (CID 23648232) is 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1.
What is the InChIKey of 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is FLMXGJYIFYQORQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34N6O/c1-2-22-12-14-24(15-13-22)21-37-29(17-16-23-8-4-3-5-9-23)35-36-31(37)28(34-30(38)19-32)18-25-20-33-27-11-7-6-10-26(25)27/h3-15,20,28,33H,2,16-19,21,32H2,1H3,(H,34,38)/t28-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide?
2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 506.65 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 23648232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).